3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

C17H16N4O2S3 — CID 3095985

About 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 3095985) has the molecular formula C17H16N4O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 3095985
• Molecular Formula: C17H16N4O2S3
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.04
• IUPAC Name: 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: CCc1nnc(NC(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)s1
• InChI: InChI=1S/C17H16N4O2S3/c1-2-14-19-20-16(26-14)18-13(22)8-9-21-15(23)12(25-17(21)24)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,18,20,22)
• InChIKey: OUNJHKRZRSSQKN-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (CID 3095985) is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is CCc1nnc(NC(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)s1.

What is the InChIKey of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is OUNJHKRZRSSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S3/c1-2-14-19-20-16(26-14)18-13(22)8-9-21-15(23)12(25-17(21)24)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,18,20,22).

What are the key properties of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?

3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 404.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 3095985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).